General Information of the Compound
Compound ID
CP0482047
Compound Name
(E)-1-[2,4-dihydroxy-5-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]phenyl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
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Structure
Formula
C22H18O6
Molecular Weight
378.38
Canonical SMILES
Cc1ccc(\C=C\C(=O)c2cc(C(=O)\C=C\c3ccc(C)o3)c(O)cc2O)o1
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InChI
InChI=1S/C22H18O6/c1-13-3-5-15(27-13)7-9-19(23)17-11-18(22(26)12-21(17)25)20(24)10-8-16-6-4-14(2)28-16/h3-12,25-26H,1-2H3/b9-7+,10-8+
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InChIKey
YVBKOFWDJBQYTI-FIFLTTCUSA-N
Physicochemical Property
logP
4.69284
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
100.88
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
28

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 56968153
SID: 135688501
ChEMBL ID
CHEMBL1926708
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01718, Nitric oxide synthase, inducible
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000214 BV-2 Mus musculus (Mouse)  1
1
IC50 = 36310 nM
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